pefurazoate_CONF281_gas

Title:	pefurazoate_CONF281_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435578
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H23N3O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pefurazoate_CONF281_gas
O	0.016215	-1.312990	1.384260
O	-2.664917	-1.011299	-0.460272
O	-1.307133	-0.511860	2.999341
O	0.082326	2.229524	-1.743742
N	-0.379260	1.208659	0.221319
N	1.847210	1.601334	-0.465652
N	3.962427	2.225393	-0.525422
C	-0.046655	1.028381	1.628502
C	-0.564179	2.159338	2.515340
C	-1.801543	1.228569	-0.130249
C	-0.537964	-0.340700	2.096403
C	0.459935	1.707599	-0.723751
C	-0.051431	3.521634	2.072451
C	-2.203109	0.122029	-1.036771
C	-0.358759	-2.660300	1.690873
C	0.513596	-3.613413	0.903624
C	-2.211327	-0.012232	-2.384968
C	0.285634	-3.661447	-0.611332
C	2.584122	0.532780	0.004640
C	2.745708	2.581561	-0.786815
C	-2.711601	-1.319982	-2.653939
C	-2.969177	-1.874137	-1.447782
C	3.877131	0.947210	-0.044326
C	0.721207	-2.439123	-1.358967
C	1.813575	-2.377799	-2.109480
H	1.040890	1.020925	1.722012
H	-1.655064	2.159948	2.557602
H	-0.234849	1.954662	3.535795
H	-2.054765	2.183838	-0.589802
H	-2.378527	1.160329	0.792227
H	-0.446374	3.815619	1.099348
H	-0.350310	4.290593	2.783706
H	1.038122	3.542785	2.008818
H	-1.415917	-2.802772	1.452420
H	-0.236904	-2.837000	2.761914
H	0.313835	-4.609978	1.307871
H	1.566794	-3.408638	1.114404
H	-1.891668	0.730362	-3.096292
H	-0.775513	-3.848912	-0.804939
H	0.825550	-4.527431	-1.002074
H	2.138536	-0.412454	0.261270
H	2.430903	3.529581	-1.193526
H	-2.859024	-1.780350	-3.616255
H	-3.370073	-2.828581	-1.149049
H	4.756528	0.387446	0.231000
H	0.094468	-1.558419	-1.275284
H	2.093789	-1.472166	-2.630039
H	2.465666	-3.233665	-2.240959

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.326503
O1	C15	1.431734
O2	C14	1.352793
O2	C22	1.346194
O3	C11	1.198421
O4	C12	1.206390
N5	C8	1.457151
N5	C10	1.465225
N5	C12	1.358803
N6	C19	1.380587
N6	C12	1.415076
N6	C20	1.367951
N7	C20	1.294445
N7	C23	1.368386
C8	H26	1.091583
C8	C9	1.527539
C8	C11	1.527972
C9	H27	1.091704
C9	C13	1.521483
C9	H28	1.091640
C10	C14	1.485755
C10	H29	1.089885
C10	H30	1.090197
C13	H31	1.090567
C13	H32	1.089271
C13	H33	1.091615
C14	C17	1.354891
C15	H35	1.092337
C15	H34	1.093042
C15	C16	1.513006
C16	H36	1.093829
C16	H37	1.093429
C16	C18	1.532764
C17	C21	1.425773
C17	H38	1.076852
C18	H40	1.092757
C18	C24	1.497584
C18	H39	1.094833
C19	H41	1.076045
C19	C23	1.358684
C20	H42	1.078544
C21	C22	1.352127
C21	H43	1.076905
C22	H44	1.077461
C23	H45	1.078183
C24	C25	1.326762
C24	H46	1.084179
C25	H47	1.081514
C25	H48	1.083982

Total SCF energy

	Value	Units
Total Energy	-1164.99713687	Eh
Nuclear Repulsion	2417.97758932	Eh
Electronic Energy	-3582.97472619	Eh
One Electron Energy	-6392.04593074	Eh
Two Electron Energy	2809.07120454	Eh
Potential Energy	-2325.07656574	Eh
Kinetic Energy	1160.07942887	Eh
Virial Ratio	2.00423911
Dispersion correction	-0.031822441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.39077	-1.29501	-0.90423
y	-7.90469	6.74603	-1.15867
z	3.83365	-3.25884	0.57480
μ [Debye]			4.01133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1164.99713687	Eh
Final Single Point Energy	-1165.02895932
Nuclear Repulsion	2417.97758932	Eh
Dispersion correction	-0.031822441	Eh

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